4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide

C29H28ClN3O5S2 — CID 43881768

IUPAC4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc3)cc2)c1
InChIInChI=1S/C29H28ClN3O5S2/c1-20-4-5-21(2)28(18-20)32-40(37,38)27-16-12-25(13-17-27)31-29(34)23-8-14-26(15-9-23)33(39(3,35)36)19-22-6-10-24(30)11-7-22/h4-18,32H,19H2,1-3H3,(H,31,34)
InChIKeyRBNHMZUZXSTXLI-UHFFFAOYSA-N
MW598.15 g/mol
LogP5.98
Rot. Bonds9

About 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide (PubChem CID 43881768) has the molecular formula C29H28ClN3O5S2 and a molecular weight of 598.15 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide
PubChem CID43881768
Molecular FormulaC29H28ClN3O5S2
Molecular Weight598.15 g/mol
Exact Mass597.12
IUPAC Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc3)cc2)c1
InChIInChI=1S/C29H28ClN3O5S2/c1-20-4-5-21(2)28(18-20)32-40(37,38)27-16-12-25(13-17-27)31-29(34)23-8-14-26(15-9-23)33(39(3,35)36)19-22-6-10-24(30)11-7-22/h4-18,32H,19H2,1-3H3,(H,31,34)
InChIKeyRBNHMZUZXSTXLI-UHFFFAOYSA-N
XLogP5.98
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.15
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43880944
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 46771889
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 1296028
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 2884397
4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880749
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 99940257
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43882178
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100510670
N-(3-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1320912
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126172617
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 126182412
4-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]-2-fluorophenyl]benzamide
CID 18892609

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide (CID 43881768) is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide is Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc3)cc2)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide?
The InChIKey is RBNHMZUZXSTXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5S2/c1-20-4-5-21(2)28(18-20)32-40(37,38)27-16-12-25(13-17-27)31-29(34)23-8-14-26(15-9-23)33(39(3,35)36)19-22-6-10-24(30)11-7-22/h4-18,32H,19H2,1-3H3,(H,31,34).
What are the key properties of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide?
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide has a molecular weight of 598.15 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 43881768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).